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26535-08-0 | 2H-Pyran-5-carboxylic acid, 3-acetyl-6-(3-carboxy-4-hydroxy-1,3-pentadienyl)-2-oxo- (8CI,9CI)
CAS No: 26535-08-0 Catalog No: AG002TM0 MDL No:
Product Description
Catalog Number:
AG002TM0
Chemical Name:
2H-Pyran-5-carboxylic acid, 3-acetyl-6-(3-carboxy-4-hydroxy-1,3-pentadienyl)-2-oxo- (8CI,9CI)
CAS Number:
26535-08-0
Molecular Formula:
C14H12O8
Molecular Weight:
308.2403
IUPAC Name:
5-acetyl-2-[(1E,3E)-3-carboxy-4-hydroxypenta-1,3-dienyl]-6-oxopyran-3-carboxylic acid
InChI:
InChI=1S/C14H12O8/c1-6(15)8(12(17)18)3-4-11-10(13(19)20)5-9(7(2)16)14(21)22-11/h3-5,15H,1-2H3,(H,17,18)(H,19,20)/b4-3+,8-6+
InChI Key:
HJYHVJHRSIOIJB-PBOULFJWSA-N
SMILES:
CC(=C(C(=O)O)C=Cc1oc(=O)c(cc1C(=O)O)C(=O)C)O
Properties
Complexity:
688
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
2
Exact Mass:
308.053g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
308.242g/mol
Monoisotopic Mass:
308.053g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
138A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9
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